6-[(4aS,8aR)-2-oxo-1-propyl-decahydro-1,6-naphthyridin-6-yl]pyrazine-2-carboxamide

• ChemBase ID: 607334
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: N1([C@H]2[C@H](CN(c3nc(C(=O)N)cnc3)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C16H23N5O2/c1-2-6-21-13-5-7-20(10-11(13)3-4-15(21)22)14-9-18-8-12(19-14)16(17)23/h8-9,11,13H,2-7,10H2,1H3,(H2,17,23)/t11-,13+/m0/s1
• InChIKey: STNXXAUXYJDULQ-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4aS,8aR)-2-oxo-1-propyl-decahydro-1,6-naphthyridin-6-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: 6-[(4aS,8aR)-2-oxo-1-propyl-hexahydro-3H-1,6-naphthyridin-6-yl]pyrazine-2-carboxamide
• Synonyms: 6-[(4aS*,8aR*)-2-oxo-1-propyloctahydro-1,6-naphthyridin-6(2H)-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1965275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.11851266
• LogD (pH = 7.4): -0.118510775
• Log P: -0.11851138
• Molar Refractivity: 86.8277 cm^3
• Polarizability: 32.57154 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -2.69
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4